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3F18
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BU of 3f18 by Molmil
Crystal structure of the catalytic domain of human MMP12 complexed with the inhibitor 4-fluoro-N-(2-hydroxyethyl)-N-(2-nitroso-2-oxoethyl)benzenesulfonamide
Descriptor: 2-[(4-fluorophenyl)sulfonyl-(2-hydroxyethyl)amino]-N-oxo-ethanamide, CALCIUM ION, Macrophage metalloelastase, ...
Authors:Calderone, V.
Deposit date:2008-10-27
Release date:2008-11-18
Last modified:2023-12-27
Method:X-RAY DIFFRACTION (1.13 Å)
Cite:Exploring the subtleties of drug-receptor interactions: the case of matrix metalloproteinases.
J.Am.Chem.Soc., 129, 2007
3EHX
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BU of 3ehx by Molmil
Crystal structure of the catalytic domain of human MMP12 complexed with the inhibitor (R)-2-(biphenyl-4-ylsulfonamido)-4-methylpentanoic acid
Descriptor: CALCIUM ION, Macrophage metalloelastase, N-(biphenyl-4-ylsulfonyl)-D-leucine, ...
Authors:Calderone, V.
Deposit date:2008-09-15
Release date:2009-05-19
Last modified:2023-11-01
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Biotin-tagged probes for MMP expression and activation: design, synthesis, and binding properties
Bioconjug.Chem., 20, 2009
3LK8
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BU of 3lk8 by Molmil
Crystal structure of the catalytic domain of human MMP12 complexed with the inhibitor paramethoxy-sulfonyl-glycine hydroxamate
Descriptor: CALCIUM ION, Macrophage metalloelastase, N-hydroxy-N~2~-[(4-methoxyphenyl)sulfonyl]glycinamide, ...
Authors:Calderone, V.
Deposit date:2010-01-27
Release date:2010-10-06
Last modified:2023-09-06
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Exploring the subtleties of drug-receptor interactions: the case of matrix metalloproteinases
J.Am.Chem.Soc., 129, 2007
2HEG
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BU of 2heg by Molmil
Phospho-Aspartyl Intermediate Analogue of Apha class B acid phosphatase/phosphotransferase
Descriptor: Class B acid phosphatase, MAGNESIUM ION
Authors:Leone, R, Calderone, V, Cappelletti, E, Benvenuti, M, Mangani, S.
Deposit date:2006-06-21
Release date:2008-03-04
Last modified:2023-08-30
Method:X-RAY DIFFRACTION (1.5 Å)
Cite:

2HF7
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BU of 2hf7 by Molmil
Transition State Analogue of AphA class B Acid Phosphatase/Phosphotransferase (Aluminium Fluoride Complex)
Descriptor: ALUMINUM FLUORIDE, Class B acid phosphatase, MAGNESIUM ION
Authors:Leone, R, Calderone, V, Cappelletti, E, Benvenuti, M, Mangani, S.
Deposit date:2006-06-23
Release date:2008-03-04
Last modified:2023-08-30
Method:X-RAY DIFFRACTION (1.6 Å)
Cite:

2OY2
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BU of 2oy2 by Molmil
Human MMP-8 in complex with peptide IAG
Descriptor: CALCIUM ION, ILE-ALA-GLY peptide, Neutrophil collagenase, ...
Authors:Calderone, V, Bertini, I, Fragai, M, Luchinat, C, Maletta, M, Yeo, K.J.
Deposit date:2007-02-21
Release date:2007-03-06
Last modified:2023-08-30
Method:X-RAY DIFFRACTION (1.5 Å)
Cite:Snapshots of the reaction mechanism of matrix metalloproteinases.
ANGEW.CHEM.INT.ED.ENGL., 45, 2006
2OY4
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BU of 2oy4 by Molmil
Uninhibited human MMP-8
Descriptor: CALCIUM ION, Neutrophil collagenase, ZINC ION
Authors:Calderone, V, Bertini, I, Fragai, M, Luchinat, C, Maletta, M, Yeo, K.J.
Deposit date:2007-02-21
Release date:2007-03-06
Last modified:2023-08-30
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:Snapshots of the reaction mechanism of matrix metalloproteinases.
ANGEW.CHEM.INT.ED.ENGL., 45, 2006
1Q3A
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BU of 1q3a by Molmil
Crystal structure of the catalytic domain of human matrix metalloproteinase 10
Descriptor: CALCIUM ION, N-ISOBUTYL-N-[4-METHOXYPHENYLSULFONYL]GLYCYL HYDROXAMIC ACID, Stromelysin-2, ...
Authors:Calderone, V, Bertini, I, Fragai, M, Luchinat, C, Mangani, S, Terni, B.
Deposit date:2003-07-29
Release date:2004-04-06
Last modified:2023-08-16
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Crystal structure of the catalytic domain of human matrix metalloproteinase 10.
J.Mol.Biol., 336, 2004
1NAQ
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BU of 1naq by Molmil
Crystal structure of CUTA1 from E.coli at 1.7 A resolution
Descriptor: MERCURIBENZOIC ACID, MERCURY (II) ION, Periplasmic divalent cation tolerance protein cutA
Authors:Calderone, V, Mangani, S, Benvenuti, M, Viezzoli, M.S, Banci, L, Bertini, I, Structural Proteomics in Europe (SPINE)
Deposit date:2002-11-28
Release date:2003-11-25
Last modified:2024-02-14
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:The evolutionarily conserved trimeric structure of CutA1 proteins suggests a role in signal transduction.
J.Biol.Chem., 278, 2003
3HBR
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BU of 3hbr by Molmil
Crystal structure of OXA-48 beta-lactamase
Descriptor: 1,2-ETHANEDIOL, OXA-48
Authors:Calderone, V, Mangani, S, Benvenuti, M, Rossolini, G.M, Docquier, J.D.
Deposit date:2009-05-05
Release date:2009-06-23
Last modified:2023-11-22
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Crystal structure of the OXA-48 beta-lactamase reveals mechanistic diversity among class D carbapenemases.
Chem.Biol., 16, 2009
3ECW
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BU of 3ecw by Molmil
Crystal structure of the ALS-related pathological mutant T54R of human apo Cu,Zn Superoxide Dismutase (SOD1)
Descriptor: Superoxide dismutase [Cu-Zn]
Authors:Calderone, V.
Deposit date:2008-09-02
Release date:2009-05-19
Last modified:2023-08-30
Method:X-RAY DIFFRACTION (2.15 Å)
Cite:Structural and dynamic aspects related to oligomerization of apo SOD1 and its mutants.
Proc.Natl.Acad.Sci.USA, 106, 2009
3ECV
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BU of 3ecv by Molmil
Crystal structure of the ALS-related pathological mutant I113T of human apo Cu,Zn Superoxide Dismutase (SOD1)
Descriptor: Superoxide dismutase [Cu-Zn]
Authors:Calderone, V.
Deposit date:2008-09-02
Release date:2009-05-19
Last modified:2023-08-30
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Structural and dynamic aspects related to oligomerization of apo SOD1 and its mutants.
Proc.Natl.Acad.Sci.USA, 106, 2009
3ECU
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BU of 3ecu by Molmil
Crystal structure of human apo Cu,Zn Superoxide Dismutase (SOD1)
Descriptor: Superoxide dismutase [Cu-Zn]
Authors:Calderone, V.
Deposit date:2008-09-02
Release date:2009-05-19
Last modified:2023-08-30
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Structural and dynamic aspects related to oligomerization of apo SOD1 and its mutants.
Proc.Natl.Acad.Sci.USA, 106, 2009
4IJO
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BU of 4ijo by Molmil
Unraveling hidden allosteric regulatory sites in structurally homologues metalloproteases
Descriptor: CALCIUM ION, Macrophage metalloelastase, ZINC ION
Authors:Udi, Y, Fragai, M, Grossman, M, Mitternacht, S, Arad-Yellin, R, Calderone, V, Melikian, M, Toccafondi, M, Berezovsky, I.N, Luchinat, C, Sagi, I.
Deposit date:2012-12-22
Release date:2013-05-01
Last modified:2023-11-08
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Unraveling hidden regulatory sites in structurally homologous metalloproteases
J.Mol.Biol., 425, 2013
5WCM
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BU of 5wcm by Molmil
Crystal structure of the complex between class B3 beta-lactamase BJP-1 and 4-nitrobenzene-sulfonamide - new refinement
Descriptor: 4-nitrobenzenesulfonamide, Blr6230 protein, ZINC ION
Authors:Docquier, J.D, Benvenuti, M, Calderone, V, Menciassi, N, Shabalin, I.G, Raczynska, J.E, Wlodawer, A, Jaskolski, M, Minor, W, Mangani, S.
Deposit date:2017-06-30
Release date:2017-07-19
Last modified:2024-10-30
Method:X-RAY DIFFRACTION (1.2 Å)
Cite:High-resolution crystal structure of the subclass B3 metallo-beta-lactamase BJP-1: rational basis for substrate specificity and interaction with sulfonamides.
Antimicrob. Agents Chemother., 54, 2010
7QZP
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BU of 7qzp by Molmil
Identification and characterization of an RRM-containing, ELAV-like, RNA binding protein in Acinetobacter Baumannii
Descriptor: Hypothetical RNA binding protein from Acinetobacter baumannii
Authors:Ciani, C, Perez-Rafols, A, Bonomo, I, Micaelli, M, Esposito, A, Zucal, C, Belli, R, D'Agostino, V.G, Bianconi, I, Calderone, V, Cerofolini, L, Fragai, M, Provenzani, A.
Deposit date:2022-01-31
Release date:2022-07-13
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (1.65 Å)
Cite:Identification and Characterization of an RRM-Containing, RNA Binding Protein in Acinetobacter baumannii .
Biomolecules, 12, 2022
6EOK
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BU of 6eok by Molmil
Crystal structure of E. coli L-asparaginase II
Descriptor: L-asparaginase 2, ZINC ION
Authors:Cerofolini, L, Giuntini, S, Carlon, A, Ravera, E, Calderone, V, Fragai, M, Parigi, G, Luchinat, C.
Deposit date:2017-10-09
Release date:2018-10-31
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:Characterization of PEGylated Asparaginase: New Opportunities from NMR Analysis of Large PEGylated Therapeutics.
Chemistry, 25, 2019
3BA0
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BU of 3ba0 by Molmil
Crystal structure of full-length human MMP-12
Descriptor: ACETOHYDROXAMIC ACID, CALCIUM ION, Macrophage metalloelastase, ...
Authors:Bertini, I, Calderone, V, Fragai, M, Jaiswal, R, Luchinat, C, Melikian, M, Myonas, E, Svergun, D.I.
Deposit date:2007-11-07
Release date:2008-07-29
Last modified:2024-10-30
Method:X-RAY DIFFRACTION (3 Å)
Cite:Evidence of reciprocal reorientation of the catalytic and hemopexin-like domains of full-length MMP-12.
J.Am.Chem.Soc., 130, 2008
3U2M
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BU of 3u2m by Molmil
Crystal structure of human ALR mutant C142/145S
Descriptor: FAD-linked sulfhydryl oxidase ALR, FLAVIN-ADENINE DINUCLEOTIDE
Authors:Banci, L, Bertini, I, Calderone, V, Cefaro, C, Ciofi-Baffoni, S, Gallo, A.
Deposit date:2011-10-04
Release date:2012-06-06
Last modified:2023-09-13
Method:X-RAY DIFFRACTION (2 Å)
Cite:An electron-transfer path through an extended disulfide relay system: the case of the redox protein ALR.
J.Am.Chem.Soc., 134, 2012
3U2L
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BU of 3u2l by Molmil
Crystal structure of human ALR mutant C142S.
Descriptor: FAD-linked sulfhydryl oxidase ALR, FLAVIN-ADENINE DINUCLEOTIDE
Authors:Banci, L, Bertini, I, Calderone, V, Cefaro, C, Ciofi-Baffoni, S, Gallo, A.
Deposit date:2011-10-04
Release date:2012-06-06
Last modified:2023-09-13
Method:X-RAY DIFFRACTION (1.95 Å)
Cite:An electron-transfer path through an extended disulfide relay system: the case of the redox protein ALR.
J.Am.Chem.Soc., 134, 2012
8AWW
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BU of 8aww by Molmil
Transthyretin conjugated with a tafamidis derivative
Descriptor: Transthyretin, ~{N}-(6-azanylhexyl)-2-[3,5-bis(chloranyl)phenyl]-1,3-benzoxazole-6-carboxamide
Authors:Cerofolini, L, Vasa, K, Bianconi, E, Salobehaj, M, Cappelli, G, Licciardi, G, Perez-Rafols, A, Padilla Cortes, L.D, Antonacci, S, Rizzo, D, Ravera, E, Calderone, V, Parigi, G, Luchinat, C, Macchiarulo, A, Menichetti, S, Fragai, M.
Deposit date:2022-08-30
Release date:2023-07-12
Last modified:2024-02-07
Method:X-RAY DIFFRACTION (1.6 Å)
Cite:Combining Solid-State NMR with Structural and Biophysical Techniques to Design Challenging Protein-Drug Conjugates.
Angew.Chem.Int.Ed.Engl., 62, 2023
6Y91
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BU of 6y91 by Molmil
Crystal structure of malate dehydrogenase from Plasmodium Falciparum in complex with NADH
Descriptor: Malate dehydrogenase, NICOTINAMIDE-ADENINE-DINUCLEOTIDE
Authors:Romero, A.R, Calderone, V, Gentili, M, Lunev, S, Groves, M, Popowicz, G, Domling, A, Sattler, M.
Deposit date:2020-03-06
Release date:2021-03-31
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:A fragment-based approach identifies an allosteric pocket that impacts malate dehydrogenase activity.
Commun Biol, 4, 2021
8B0T
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BU of 8b0t by Molmil
SARS-CoV-2 Main Protease adduct with Au(PEt3)Br
Descriptor: 3C-like proteinase nsp5, GOLD ION
Authors:Massai, L, Grifagni, D, De Santis, A, Geri, A, Calderone, V, Cantini, F, Banci, L, Messori, L.
Deposit date:2022-09-08
Release date:2022-12-28
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:Gold-Based Metal Drugs as Inhibitors of Coronavirus Proteins: The Inhibition of SARS-CoV-2 Main Protease by Auranofin and Its Analogs.
Biomolecules, 12, 2022
8B0S
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BU of 8b0s by Molmil
SARS-COV-2 Main Protease adduct with Au(NHC)Cl
Descriptor: 3C-like proteinase nsp5, GOLD ION
Authors:Massai, L, Grifagni, D, Desantis, A, Geri, A, Calderone, V, Cantini, F, Messori, L, Banci, L.
Deposit date:2022-09-08
Release date:2022-12-28
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (2.42 Å)
Cite:Gold-Based Metal Drugs as Inhibitors of Coronavirus Proteins: The Inhibition of SARS-CoV-2 Main Protease by Auranofin and Its Analogs.
Biomolecules, 12, 2022
4JA1
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BU of 4ja1 by Molmil
Structure of MMP3 complexed with a platinum-based inhibitor
Descriptor: CALCIUM ION, CHLORIDE ION, N-ISOBUTYL-N-[4-METHOXYPHENYLSULFONYL]GLYCYL HYDROXAMIC ACID, ...
Authors:Belviso, B.D, Arnesano, F, Calderone, V, Caliandro, R, Natile, G, Siliqi, D.
Deposit date:2013-02-18
Release date:2013-02-27
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (1.96 Å)
Cite:Structure of matrix metalloproteinase-3 with a platinum-based inhibitor.
Chem.Commun.(Camb.), 49, 2013

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